14,16-bis[3-(dimethylamino)propyl]-N,4-dihydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride

C24H33ClN6O3S — CID 21144004

IUPAC14,16-bis[3-(dimethylamino)propyl]-N,4-dihydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride
SMILESCN(C)CCCN1C(=S)N(CCCN(C)C)c2c3cc(O)ccc3nc3c([NH+]([O-])O)ccc1c23.Cl
InChIInChI=1S/C24H32N6O3S.ClH/c1-26(2)11-5-13-28-19-9-10-20(30(32)33)22-21(19)23(17-15-16(31)7-8-18(17)25-22)29(24(28)34)14-6-12-27(3)4;/h7-10,15,30-32H,5-6,11-14H2,1-4H3;1H
InChIKeyCYVBTXNBIBDLSX-UHFFFAOYSA-N
MW521.09 g/mol
LogP2.73
Rot. Bonds9

About 14,16-bis[3-(dimethylamino)propyl]-N,4-dihydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride

14,16-bis[3-(dimethylamino)propyl]-N,4-dihydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride (PubChem CID 21144004) has the molecular formula C24H33ClN6O3S and a molecular weight of 521.09 g/mol. Its IUPAC name is 14,16-bis[3-(dimethylamino)propyl]-N,4-dihydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride.

Molecular Properties

Compound Name14,16-bis[3-(dimethylamino)propyl]-N,4-dihydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride
PubChem CID21144004
Molecular FormulaC24H33ClN6O3S
Molecular Weight521.09 g/mol
Exact Mass520.20
IUPAC Name14,16-bis[3-(dimethylamino)propyl]-N,4-dihydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride
SMILESCN(C)CCCN1C(=S)N(CCCN(C)C)c2c3cc(O)ccc3nc3c([NH+]([O-])O)ccc1c23.Cl
InChIInChI=1S/C24H32N6O3S.ClH/c1-26(2)11-5-13-28-19-9-10-20(30(32)33)22-21(19)23(17-15-16(31)7-8-18(17)25-22)29(24(28)34)14-6-12-27(3)4;/h7-10,15,30-32H,5-6,11-14H2,1-4H3;1H
InChIKeyCYVBTXNBIBDLSX-UHFFFAOYSA-N
XLogP2.73
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.09
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 14,16-bis[3-(dimethylamino)propyl]-N,4-dihydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride with MolForge

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Related Compounds

14,16-bis[3-(dimethylamino)propyl]-N-hydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-10-amine oxide;hydrochloride
CID 21143832
9-[3-(dimethylamino)propylamino]-N-hydroxy-4-methylacridin-1-amine oxide;hydrochloride
CID 21122674
14-[2-(dimethylamino)ethyl]-N,4-dihydroxy-15-oxo-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-10-amine oxide;hydrochloride
CID 135801322
1,9-bis[2-(diethylamino)ethylamino]-N-hydroxy-7-methoxyacridin-4-amine oxide
CID 21142740
14-[3-(dimethylamino)propyl]-N-hydroxy-4-methoxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-10-amine oxide;hydrochloride
CID 135801326
4-[3-(dimethylamino)propylamino]-N-hydroxy-2,3-dimethylquinolin-7-amine oxide;hydrochloride
CID 21142410
N,N-dimethyl-3-(10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-14-yl)propan-1-amine
CID 174930747
7,18-bis[3-(dimethylamino)propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 3555371
1-benzyl-3-[3-(dimethylamino)propoxy]indazol-5-ol;hydrochloride
CID 131667992
3-[3-(dimethylamino)propyl]-2-[5-[3-[3-(dimethylamino)propyl]-6-hydroxy-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-6-ol
CID 157211525
11-amino-6-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroindolo[2,3-b]quinolin-9-ol
CID 163381604
10-[3-[bis(trideuteriomethyl)amino]propyl]-8-chlorophenothiazin-3-ol;hydrochloride
CID 139024765

Frequently Asked Questions

What is the IUPAC name of 14,16-bis[3-(dimethylamino)propyl]-N,4-dihydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride?
The IUPAC name of 14,16-bis[3-(dimethylamino)propyl]-N,4-dihydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride (CID 21144004) is 14,16-bis[3-(dimethylamino)propyl]-N,4-dihydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride.
What is the SMILES notation for 14,16-bis[3-(dimethylamino)propyl]-N,4-dihydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride?
The canonical SMILES for 14,16-bis[3-(dimethylamino)propyl]-N,4-dihydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride is CN(C)CCCN1C(=S)N(CCCN(C)C)c2c3cc(O)ccc3nc3c([NH+]([O-])O)ccc1c23.Cl.
What is the InChIKey of 14,16-bis[3-(dimethylamino)propyl]-N,4-dihydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride?
The InChIKey is CYVBTXNBIBDLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3S.ClH/c1-26(2)11-5-13-28-19-9-10-20(30(32)33)22-21(19)23(17-15-16(31)7-8-18(17)25-22)29(24(28)34)14-6-12-27(3)4;/h7-10,15,30-32H,5-6,11-14H2,1-4H3;1H.
What are the key properties of 14,16-bis[3-(dimethylamino)propyl]-N,4-dihydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride?
14,16-bis[3-(dimethylamino)propyl]-N,4-dihydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride has a molecular weight of 521.09 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14,16-bis[3-(dimethylamino)propyl]-N,4-dihydroxy-15-sulfanylidene-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-10-amine oxide;hydrochloride is sourced from PubChem (CID 21144004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).